Molecule card · MolClass #52213
4241295
4241295: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4241295Mitochondrial Fusion · compound_name
- MolClass ID
- 52213
- InChIKey
- BCHAKAQIAKWFAO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(c(C)c1)n5nc2CSCc2c5(NC(=O)c3ccc4OCOc4(c3))
- Standard InChI
- InChI=1S/C21H19N3O3S/c1-12-3-5-17(13(2)7-12)24-20(15-9-28-10-16(15)23-24)22-21(25)14-4-6-18-19(8-14)27-11-26-18/h3-8H,9-11H2,1-2H3,(H,22,25)
- Stored Murcko scaffold
- n1c2c(c(N[CH]c3ccc4OCOc4c3)n1-c5ccccc5)CSC2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.845
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 4241295